A Comparative XPS, UV PES, NEXAFS, and DFT Study of the Electronic Structure of the Salen Ligand in the H<sub<2</sub<(Salen) Molecule and the [Ni(Salen)] Complex

A comparative study of the electronic structure of the salen ligand in the H<sub<2</sub<(Salen) molecule and the [Ni(Salen)] complex was performed using the experimental methods of XPS, UV PES, and NEXAFS spectroscopy along with DFT calculations. Significant chemical shifts of +1.0 eV (c...
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Autor*in:	Petr M. Korusenko [verfasserIn] Olga V. Petrova [verfasserIn] Anatoliy A. Vereshchagin [verfasserIn] Konstantin P. Katin [verfasserIn] Oleg V. Levin [verfasserIn] Sergey V. Nekipelov [verfasserIn] Danil V. Sivkov [verfasserIn] Victor N. Sivkov [verfasserIn] Alexander S. Vinogradov [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2023

Schlagwörter:	H [Ni(Salen)] complex (NiO X-ray photoemission (XPS) and ultraviolet photoemission spectroscopy (UV PES) X-ray absorption fine structure (NEXAFS) spectroscopy density-functional theory (DFT) calculations electronic structure

Übergeordnetes Werk:	In: International Journal of Molecular Sciences - MDPI AG, 2003, 24(2023), 12, p 9868
Übergeordnetes Werk:	volume:24 ; year:2023 ; number:12, p 9868

Links:	Link aufrufen Link aufrufen Link aufrufen Journal toc Journal toc

DOI / URN:	10.3390/ijms24129868

Katalog-ID:	DOAJ094137560

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allfields	10.3390/ijms24129868 doi (DE-627)DOAJ094137560 (DE-599)DOAJ062dd80e1af345ea8081f323c4d4eeaa DE-627 ger DE-627 rakwb eng QH301-705.5 QD1-999 Petr M. Korusenko verfasserin aut A Comparative XPS, UV PES, NEXAFS, and DFT Study of the Electronic Structure of the Salen Ligand in the H<sub<2</sub<(Salen) Molecule and the [Ni(Salen)] Complex 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier A comparative study of the electronic structure of the salen ligand in the H<sub<2</sub<(Salen) molecule and the [Ni(Salen)] complex was performed using the experimental methods of XPS, UV PES, and NEXAFS spectroscopy along with DFT calculations. Significant chemical shifts of +1.0 eV (carbon), +1.9 eV (nitrogen), and −0.4 eV (oxygen) were observed in the 1s PE spectra of the salen ligand atoms when passing from a molecule to a complex, unambiguously indicating a substantial redistribution of the valence electron density between these atoms. It is proposed that the electron density transfer to the O atoms in [Ni(Salen)] occurred not only from the Ni atom, but also from the N and C atoms. This process seemed to be realized through the delocalized conjugated π-system of the phenol C 2p electronic states of the ligand molecule. The DFT calculations (total and partial DOS) for the valence band H<sub<2</sub<(Salen) and [Ni(Salen)] described well the spectral shape of the UV PE spectra of both compounds and confirmed their experimental identification. An analysis of the N and O 1s NEXAFS spectra clearly indicated that the atomic structure of the ethylenediamine and phenol fragments was retained upon passing from the free salen ligand to the nickel complex. H<sub<2</sub<(Salen) molecule (C<sub<16</sub<H<sub<16</sub<N<sub<2</sub<O<sub<2</sub<) [Ni(Salen)] complex (NiO<sub<2</sub<N<sub<2</sub<C<sub<16</sub<H<sub<14</sub<) X-ray photoemission (XPS) and ultraviolet photoemission spectroscopy (UV PES) X-ray absorption fine structure (NEXAFS) spectroscopy density-functional theory (DFT) calculations electronic structure Biology (General) Chemistry Olga V. Petrova verfasserin aut Anatoliy A. Vereshchagin verfasserin aut Konstantin P. Katin verfasserin aut Oleg V. Levin verfasserin aut Sergey V. Nekipelov verfasserin aut Danil V. Sivkov verfasserin aut Victor N. Sivkov verfasserin aut Alexander S. Vinogradov verfasserin aut In International Journal of Molecular Sciences MDPI AG, 2003 24(2023), 12, p 9868 (DE-627)316340715 (DE-600)2019364-6 14220067 nnns volume:24 year:2023 number:12, p 9868 https://doi.org/10.3390/ijms24129868 kostenfrei https://doaj.org/article/062dd80e1af345ea8081f323c4d4eeaa kostenfrei https://www.mdpi.com/1422-0067/24/12/9868 kostenfrei https://doaj.org/toc/1661-6596 Journal toc kostenfrei https://doaj.org/toc/1422-0067 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2111 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 24 2023 12, p 9868
spelling	10.3390/ijms24129868 doi (DE-627)DOAJ094137560 (DE-599)DOAJ062dd80e1af345ea8081f323c4d4eeaa DE-627 ger DE-627 rakwb eng QH301-705.5 QD1-999 Petr M. Korusenko verfasserin aut A Comparative XPS, UV PES, NEXAFS, and DFT Study of the Electronic Structure of the Salen Ligand in the H<sub<2</sub<(Salen) Molecule and the [Ni(Salen)] Complex 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier A comparative study of the electronic structure of the salen ligand in the H<sub<2</sub<(Salen) molecule and the [Ni(Salen)] complex was performed using the experimental methods of XPS, UV PES, and NEXAFS spectroscopy along with DFT calculations. Significant chemical shifts of +1.0 eV (carbon), +1.9 eV (nitrogen), and −0.4 eV (oxygen) were observed in the 1s PE spectra of the salen ligand atoms when passing from a molecule to a complex, unambiguously indicating a substantial redistribution of the valence electron density between these atoms. It is proposed that the electron density transfer to the O atoms in [Ni(Salen)] occurred not only from the Ni atom, but also from the N and C atoms. This process seemed to be realized through the delocalized conjugated π-system of the phenol C 2p electronic states of the ligand molecule. The DFT calculations (total and partial DOS) for the valence band H<sub<2</sub<(Salen) and [Ni(Salen)] described well the spectral shape of the UV PE spectra of both compounds and confirmed their experimental identification. An analysis of the N and O 1s NEXAFS spectra clearly indicated that the atomic structure of the ethylenediamine and phenol fragments was retained upon passing from the free salen ligand to the nickel complex. H<sub<2</sub<(Salen) molecule (C<sub<16</sub<H<sub<16</sub<N<sub<2</sub<O<sub<2</sub<) [Ni(Salen)] complex (NiO<sub<2</sub<N<sub<2</sub<C<sub<16</sub<H<sub<14</sub<) X-ray photoemission (XPS) and ultraviolet photoemission spectroscopy (UV PES) X-ray absorption fine structure (NEXAFS) spectroscopy density-functional theory (DFT) calculations electronic structure Biology (General) Chemistry Olga V. Petrova verfasserin aut Anatoliy A. Vereshchagin verfasserin aut Konstantin P. Katin verfasserin aut Oleg V. Levin verfasserin aut Sergey V. Nekipelov verfasserin aut Danil V. Sivkov verfasserin aut Victor N. Sivkov verfasserin aut Alexander S. Vinogradov verfasserin aut In International Journal of Molecular Sciences MDPI AG, 2003 24(2023), 12, p 9868 (DE-627)316340715 (DE-600)2019364-6 14220067 nnns volume:24 year:2023 number:12, p 9868 https://doi.org/10.3390/ijms24129868 kostenfrei https://doaj.org/article/062dd80e1af345ea8081f323c4d4eeaa kostenfrei https://www.mdpi.com/1422-0067/24/12/9868 kostenfrei https://doaj.org/toc/1661-6596 Journal toc kostenfrei https://doaj.org/toc/1422-0067 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2111 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 24 2023 12, p 9868
allfields_unstemmed	10.3390/ijms24129868 doi (DE-627)DOAJ094137560 (DE-599)DOAJ062dd80e1af345ea8081f323c4d4eeaa DE-627 ger DE-627 rakwb eng QH301-705.5 QD1-999 Petr M. Korusenko verfasserin aut A Comparative XPS, UV PES, NEXAFS, and DFT Study of the Electronic Structure of the Salen Ligand in the H<sub<2</sub<(Salen) Molecule and the [Ni(Salen)] Complex 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier A comparative study of the electronic structure of the salen ligand in the H<sub<2</sub<(Salen) molecule and the [Ni(Salen)] complex was performed using the experimental methods of XPS, UV PES, and NEXAFS spectroscopy along with DFT calculations. Significant chemical shifts of +1.0 eV (carbon), +1.9 eV (nitrogen), and −0.4 eV (oxygen) were observed in the 1s PE spectra of the salen ligand atoms when passing from a molecule to a complex, unambiguously indicating a substantial redistribution of the valence electron density between these atoms. It is proposed that the electron density transfer to the O atoms in [Ni(Salen)] occurred not only from the Ni atom, but also from the N and C atoms. This process seemed to be realized through the delocalized conjugated π-system of the phenol C 2p electronic states of the ligand molecule. The DFT calculations (total and partial DOS) for the valence band H<sub<2</sub<(Salen) and [Ni(Salen)] described well the spectral shape of the UV PE spectra of both compounds and confirmed their experimental identification. An analysis of the N and O 1s NEXAFS spectra clearly indicated that the atomic structure of the ethylenediamine and phenol fragments was retained upon passing from the free salen ligand to the nickel complex. H<sub<2</sub<(Salen) molecule (C<sub<16</sub<H<sub<16</sub<N<sub<2</sub<O<sub<2</sub<) [Ni(Salen)] complex (NiO<sub<2</sub<N<sub<2</sub<C<sub<16</sub<H<sub<14</sub<) X-ray photoemission (XPS) and ultraviolet photoemission spectroscopy (UV PES) X-ray absorption fine structure (NEXAFS) spectroscopy density-functional theory (DFT) calculations electronic structure Biology (General) Chemistry Olga V. Petrova verfasserin aut Anatoliy A. Vereshchagin verfasserin aut Konstantin P. Katin verfasserin aut Oleg V. Levin verfasserin aut Sergey V. Nekipelov verfasserin aut Danil V. Sivkov verfasserin aut Victor N. Sivkov verfasserin aut Alexander S. Vinogradov verfasserin aut In International Journal of Molecular Sciences MDPI AG, 2003 24(2023), 12, p 9868 (DE-627)316340715 (DE-600)2019364-6 14220067 nnns volume:24 year:2023 number:12, p 9868 https://doi.org/10.3390/ijms24129868 kostenfrei https://doaj.org/article/062dd80e1af345ea8081f323c4d4eeaa kostenfrei https://www.mdpi.com/1422-0067/24/12/9868 kostenfrei https://doaj.org/toc/1661-6596 Journal toc kostenfrei https://doaj.org/toc/1422-0067 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2111 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 24 2023 12, p 9868
allfieldsGer	10.3390/ijms24129868 doi (DE-627)DOAJ094137560 (DE-599)DOAJ062dd80e1af345ea8081f323c4d4eeaa DE-627 ger DE-627 rakwb eng QH301-705.5 QD1-999 Petr M. Korusenko verfasserin aut A Comparative XPS, UV PES, NEXAFS, and DFT Study of the Electronic Structure of the Salen Ligand in the H<sub<2</sub<(Salen) Molecule and the [Ni(Salen)] Complex 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier A comparative study of the electronic structure of the salen ligand in the H<sub<2</sub<(Salen) molecule and the [Ni(Salen)] complex was performed using the experimental methods of XPS, UV PES, and NEXAFS spectroscopy along with DFT calculations. Significant chemical shifts of +1.0 eV (carbon), +1.9 eV (nitrogen), and −0.4 eV (oxygen) were observed in the 1s PE spectra of the salen ligand atoms when passing from a molecule to a complex, unambiguously indicating a substantial redistribution of the valence electron density between these atoms. It is proposed that the electron density transfer to the O atoms in [Ni(Salen)] occurred not only from the Ni atom, but also from the N and C atoms. This process seemed to be realized through the delocalized conjugated π-system of the phenol C 2p electronic states of the ligand molecule. The DFT calculations (total and partial DOS) for the valence band H<sub<2</sub<(Salen) and [Ni(Salen)] described well the spectral shape of the UV PE spectra of both compounds and confirmed their experimental identification. An analysis of the N and O 1s NEXAFS spectra clearly indicated that the atomic structure of the ethylenediamine and phenol fragments was retained upon passing from the free salen ligand to the nickel complex. H<sub<2</sub<(Salen) molecule (C<sub<16</sub<H<sub<16</sub<N<sub<2</sub<O<sub<2</sub<) [Ni(Salen)] complex (NiO<sub<2</sub<N<sub<2</sub<C<sub<16</sub<H<sub<14</sub<) X-ray photoemission (XPS) and ultraviolet photoemission spectroscopy (UV PES) X-ray absorption fine structure (NEXAFS) spectroscopy density-functional theory (DFT) calculations electronic structure Biology (General) Chemistry Olga V. Petrova verfasserin aut Anatoliy A. Vereshchagin verfasserin aut Konstantin P. Katin verfasserin aut Oleg V. Levin verfasserin aut Sergey V. Nekipelov verfasserin aut Danil V. Sivkov verfasserin aut Victor N. Sivkov verfasserin aut Alexander S. Vinogradov verfasserin aut In International Journal of Molecular Sciences MDPI AG, 2003 24(2023), 12, p 9868 (DE-627)316340715 (DE-600)2019364-6 14220067 nnns volume:24 year:2023 number:12, p 9868 https://doi.org/10.3390/ijms24129868 kostenfrei https://doaj.org/article/062dd80e1af345ea8081f323c4d4eeaa kostenfrei https://www.mdpi.com/1422-0067/24/12/9868 kostenfrei https://doaj.org/toc/1661-6596 Journal toc kostenfrei https://doaj.org/toc/1422-0067 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2111 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 24 2023 12, p 9868
allfieldsSound	10.3390/ijms24129868 doi (DE-627)DOAJ094137560 (DE-599)DOAJ062dd80e1af345ea8081f323c4d4eeaa DE-627 ger DE-627 rakwb eng QH301-705.5 QD1-999 Petr M. Korusenko verfasserin aut A Comparative XPS, UV PES, NEXAFS, and DFT Study of the Electronic Structure of the Salen Ligand in the H<sub<2</sub<(Salen) Molecule and the [Ni(Salen)] Complex 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier A comparative study of the electronic structure of the salen ligand in the H<sub<2</sub<(Salen) molecule and the [Ni(Salen)] complex was performed using the experimental methods of XPS, UV PES, and NEXAFS spectroscopy along with DFT calculations. Significant chemical shifts of +1.0 eV (carbon), +1.9 eV (nitrogen), and −0.4 eV (oxygen) were observed in the 1s PE spectra of the salen ligand atoms when passing from a molecule to a complex, unambiguously indicating a substantial redistribution of the valence electron density between these atoms. It is proposed that the electron density transfer to the O atoms in [Ni(Salen)] occurred not only from the Ni atom, but also from the N and C atoms. This process seemed to be realized through the delocalized conjugated π-system of the phenol C 2p electronic states of the ligand molecule. The DFT calculations (total and partial DOS) for the valence band H<sub<2</sub<(Salen) and [Ni(Salen)] described well the spectral shape of the UV PE spectra of both compounds and confirmed their experimental identification. An analysis of the N and O 1s NEXAFS spectra clearly indicated that the atomic structure of the ethylenediamine and phenol fragments was retained upon passing from the free salen ligand to the nickel complex. H<sub<2</sub<(Salen) molecule (C<sub<16</sub<H<sub<16</sub<N<sub<2</sub<O<sub<2</sub<) [Ni(Salen)] complex (NiO<sub<2</sub<N<sub<2</sub<C<sub<16</sub<H<sub<14</sub<) X-ray photoemission (XPS) and ultraviolet photoemission spectroscopy (UV PES) X-ray absorption fine structure (NEXAFS) spectroscopy density-functional theory (DFT) calculations electronic structure Biology (General) Chemistry Olga V. Petrova verfasserin aut Anatoliy A. Vereshchagin verfasserin aut Konstantin P. Katin verfasserin aut Oleg V. Levin verfasserin aut Sergey V. Nekipelov verfasserin aut Danil V. Sivkov verfasserin aut Victor N. Sivkov verfasserin aut Alexander S. Vinogradov verfasserin aut In International Journal of Molecular Sciences MDPI AG, 2003 24(2023), 12, p 9868 (DE-627)316340715 (DE-600)2019364-6 14220067 nnns volume:24 year:2023 number:12, p 9868 https://doi.org/10.3390/ijms24129868 kostenfrei https://doaj.org/article/062dd80e1af345ea8081f323c4d4eeaa kostenfrei https://www.mdpi.com/1422-0067/24/12/9868 kostenfrei https://doaj.org/toc/1661-6596 Journal toc kostenfrei https://doaj.org/toc/1422-0067 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2111 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 24 2023 12, p 9868
language	English
source	In International Journal of Molecular Sciences 24(2023), 12, p 9868 volume:24 year:2023 number:12, p 9868
sourceStr	In International Journal of Molecular Sciences 24(2023), 12, p 9868 volume:24 year:2023 number:12, p 9868
format_phy_str_mv	Article
institution	findex.gbv.de
topic_facet	H<sub<2</sub<(Salen) molecule (C<sub<16</sub<H<sub<16</sub<N<sub<2</sub<O<sub<2</sub<) [Ni(Salen)] complex (NiO<sub<2</sub<N<sub<2</sub<C<sub<16</sub<H<sub<14</sub<) X-ray photoemission (XPS) and ultraviolet photoemission spectroscopy (UV PES) X-ray absorption fine structure (NEXAFS) spectroscopy density-functional theory (DFT) calculations electronic structure Biology (General) Chemistry
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container_title	International Journal of Molecular Sciences
authorswithroles_txt_mv	Petr M. Korusenko @@aut@@ Olga V. Petrova @@aut@@ Anatoliy A. Vereshchagin @@aut@@ Konstantin P. Katin @@aut@@ Oleg V. Levin @@aut@@ Sergey V. Nekipelov @@aut@@ Danil V. Sivkov @@aut@@ Victor N. Sivkov @@aut@@ Alexander S. Vinogradov @@aut@@
publishDateDaySort_date	2023-01-01T00:00:00Z
hierarchy_top_id	316340715
id	DOAJ094137560
language_de	englisch
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callnumber-first	Q - Science
author	Petr M. Korusenko
spellingShingle	Petr M. Korusenko misc QH301-705.5 misc QD1-999 misc H<sub<2</sub<(Salen) molecule (C<sub<16</sub<H<sub<16</sub<N<sub<2</sub<O<sub<2</sub<) misc [Ni(Salen)] complex (NiO<sub<2</sub<N<sub<2</sub<C<sub<16</sub<H<sub<14</sub<) misc X-ray photoemission (XPS) and ultraviolet photoemission spectroscopy (UV PES) misc X-ray absorption fine structure (NEXAFS) spectroscopy misc density-functional theory (DFT) calculations misc electronic structure misc Biology (General) misc Chemistry A Comparative XPS, UV PES, NEXAFS, and DFT Study of the Electronic Structure of the Salen Ligand in the H<sub<2</sub<(Salen) Molecule and the [Ni(Salen)] Complex
authorStr	Petr M. Korusenko
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topic_title	QH301-705.5 QD1-999 A Comparative XPS, UV PES, NEXAFS, and DFT Study of the Electronic Structure of the Salen Ligand in the H<sub<2</sub<(Salen) Molecule and the [Ni(Salen)] Complex H<sub<2</sub<(Salen) molecule (C<sub<16</sub<H<sub<16</sub<N<sub<2</sub<O<sub<2</sub<) [Ni(Salen)] complex (NiO<sub<2</sub<N<sub<2</sub<C<sub<16</sub<H<sub<14</sub<) X-ray photoemission (XPS) and ultraviolet photoemission spectroscopy (UV PES) X-ray absorption fine structure (NEXAFS) spectroscopy density-functional theory (DFT) calculations electronic structure
topic	misc QH301-705.5 misc QD1-999 misc H<sub<2</sub<(Salen) molecule (C<sub<16</sub<H<sub<16</sub<N<sub<2</sub<O<sub<2</sub<) misc [Ni(Salen)] complex (NiO<sub<2</sub<N<sub<2</sub<C<sub<16</sub<H<sub<14</sub<) misc X-ray photoemission (XPS) and ultraviolet photoemission spectroscopy (UV PES) misc X-ray absorption fine structure (NEXAFS) spectroscopy misc density-functional theory (DFT) calculations misc electronic structure misc Biology (General) misc Chemistry
topic_unstemmed	misc QH301-705.5 misc QD1-999 misc H<sub<2</sub<(Salen) molecule (C<sub<16</sub<H<sub<16</sub<N<sub<2</sub<O<sub<2</sub<) misc [Ni(Salen)] complex (NiO<sub<2</sub<N<sub<2</sub<C<sub<16</sub<H<sub<14</sub<) misc X-ray photoemission (XPS) and ultraviolet photoemission spectroscopy (UV PES) misc X-ray absorption fine structure (NEXAFS) spectroscopy misc density-functional theory (DFT) calculations misc electronic structure misc Biology (General) misc Chemistry
topic_browse	misc QH301-705.5 misc QD1-999 misc H<sub<2</sub<(Salen) molecule (C<sub<16</sub<H<sub<16</sub<N<sub<2</sub<O<sub<2</sub<) misc [Ni(Salen)] complex (NiO<sub<2</sub<N<sub<2</sub<C<sub<16</sub<H<sub<14</sub<) misc X-ray photoemission (XPS) and ultraviolet photoemission spectroscopy (UV PES) misc X-ray absorption fine structure (NEXAFS) spectroscopy misc density-functional theory (DFT) calculations misc electronic structure misc Biology (General) misc Chemistry
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title	A Comparative XPS, UV PES, NEXAFS, and DFT Study of the Electronic Structure of the Salen Ligand in the H<sub<2</sub<(Salen) Molecule and the [Ni(Salen)] Complex
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title_full	A Comparative XPS, UV PES, NEXAFS, and DFT Study of the Electronic Structure of the Salen Ligand in the H<sub<2</sub<(Salen) Molecule and the [Ni(Salen)] Complex
author_sort	Petr M. Korusenko
journal	International Journal of Molecular Sciences
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author_browse	Petr M. Korusenko Olga V. Petrova Anatoliy A. Vereshchagin Konstantin P. Katin Oleg V. Levin Sergey V. Nekipelov Danil V. Sivkov Victor N. Sivkov Alexander S. Vinogradov
container_volume	24
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author-letter	Petr M. Korusenko
doi_str_mv	10.3390/ijms24129868
author2-role	verfasserin
title_sort	comparative xps, uv pes, nexafs, and dft study of the electronic structure of the salen ligand in the h<sub<2</sub<(salen) molecule and the [ni(salen)] complex
callnumber	QH301-705.5
title_auth	A Comparative XPS, UV PES, NEXAFS, and DFT Study of the Electronic Structure of the Salen Ligand in the H<sub<2</sub<(Salen) Molecule and the [Ni(Salen)] Complex
abstract	A comparative study of the electronic structure of the salen ligand in the H<sub<2</sub<(Salen) molecule and the [Ni(Salen)] complex was performed using the experimental methods of XPS, UV PES, and NEXAFS spectroscopy along with DFT calculations. Significant chemical shifts of +1.0 eV (carbon), +1.9 eV (nitrogen), and −0.4 eV (oxygen) were observed in the 1s PE spectra of the salen ligand atoms when passing from a molecule to a complex, unambiguously indicating a substantial redistribution of the valence electron density between these atoms. It is proposed that the electron density transfer to the O atoms in [Ni(Salen)] occurred not only from the Ni atom, but also from the N and C atoms. This process seemed to be realized through the delocalized conjugated π-system of the phenol C 2p electronic states of the ligand molecule. The DFT calculations (total and partial DOS) for the valence band H<sub<2</sub<(Salen) and [Ni(Salen)] described well the spectral shape of the UV PE spectra of both compounds and confirmed their experimental identification. An analysis of the N and O 1s NEXAFS spectra clearly indicated that the atomic structure of the ethylenediamine and phenol fragments was retained upon passing from the free salen ligand to the nickel complex.
abstractGer	A comparative study of the electronic structure of the salen ligand in the H<sub<2</sub<(Salen) molecule and the [Ni(Salen)] complex was performed using the experimental methods of XPS, UV PES, and NEXAFS spectroscopy along with DFT calculations. Significant chemical shifts of +1.0 eV (carbon), +1.9 eV (nitrogen), and −0.4 eV (oxygen) were observed in the 1s PE spectra of the salen ligand atoms when passing from a molecule to a complex, unambiguously indicating a substantial redistribution of the valence electron density between these atoms. It is proposed that the electron density transfer to the O atoms in [Ni(Salen)] occurred not only from the Ni atom, but also from the N and C atoms. This process seemed to be realized through the delocalized conjugated π-system of the phenol C 2p electronic states of the ligand molecule. The DFT calculations (total and partial DOS) for the valence band H<sub<2</sub<(Salen) and [Ni(Salen)] described well the spectral shape of the UV PE spectra of both compounds and confirmed their experimental identification. An analysis of the N and O 1s NEXAFS spectra clearly indicated that the atomic structure of the ethylenediamine and phenol fragments was retained upon passing from the free salen ligand to the nickel complex.
abstract_unstemmed	A comparative study of the electronic structure of the salen ligand in the H<sub<2</sub<(Salen) molecule and the [Ni(Salen)] complex was performed using the experimental methods of XPS, UV PES, and NEXAFS spectroscopy along with DFT calculations. Significant chemical shifts of +1.0 eV (carbon), +1.9 eV (nitrogen), and −0.4 eV (oxygen) were observed in the 1s PE spectra of the salen ligand atoms when passing from a molecule to a complex, unambiguously indicating a substantial redistribution of the valence electron density between these atoms. It is proposed that the electron density transfer to the O atoms in [Ni(Salen)] occurred not only from the Ni atom, but also from the N and C atoms. This process seemed to be realized through the delocalized conjugated π-system of the phenol C 2p electronic states of the ligand molecule. The DFT calculations (total and partial DOS) for the valence band H<sub<2</sub<(Salen) and [Ni(Salen)] described well the spectral shape of the UV PE spectra of both compounds and confirmed their experimental identification. An analysis of the N and O 1s NEXAFS spectra clearly indicated that the atomic structure of the ethylenediamine and phenol fragments was retained upon passing from the free salen ligand to the nickel complex.
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container_issue	12, p 9868
title_short	A Comparative XPS, UV PES, NEXAFS, and DFT Study of the Electronic Structure of the Salen Ligand in the H<sub<2</sub<(Salen) Molecule and the [Ni(Salen)] Complex
url	https://doi.org/10.3390/ijms24129868 https://doaj.org/article/062dd80e1af345ea8081f323c4d4eeaa https://www.mdpi.com/1422-0067/24/12/9868 https://doaj.org/toc/1661-6596 https://doaj.org/toc/1422-0067
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A Comparative XPS, UV PES, NEXAFS, and DFT Study of the Electronic Structure of the Salen Ligand in the H<sub<2</sub<(Salen) Molecule and the [Ni(Salen)] Complex

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